methyl 1-(7-acetamido-5,8-dioxo-6-pyrrolidin-1-ylquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate

C29H25N5O5 — CID 11409866

IUPACmethyl 1-(7-acetamido-5,8-dioxo-6-pyrrolidin-1-ylquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1nc(-c2ccc3c(n2)C(=O)C(NC(C)=O)=C(N2CCCC2)C3=O)c2[nH]c3ccccc3c2c1C
InChIInChI=1S/C29H25N5O5/c1-14-20-16-8-4-5-9-18(16)31-24(20)23(33-21(14)29(38)39-3)19-11-10-17-22(32-19)28(37)25(30-15(2)35)26(27(17)36)34-12-6-7-13-34/h4-5,8-11,31H,6-7,12-13H2,1-3H3,(H,30,35)
InChIKeyNBONZOWLWFSABV-UHFFFAOYSA-N
MW523.55 g/mol
LogP3.70
Rot. Bonds4

About methyl 1-(7-acetamido-5,8-dioxo-6-pyrrolidin-1-ylquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate

methyl 1-(7-acetamido-5,8-dioxo-6-pyrrolidin-1-ylquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 11409866) has the molecular formula C29H25N5O5 and a molecular weight of 523.55 g/mol. Its IUPAC name is methyl 1-(7-acetamido-5,8-dioxo-6-pyrrolidin-1-ylquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(7-acetamido-5,8-dioxo-6-pyrrolidin-1-ylquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID11409866
Molecular FormulaC29H25N5O5
Molecular Weight523.55 g/mol
Exact Mass523.19
IUPAC Namemethyl 1-(7-acetamido-5,8-dioxo-6-pyrrolidin-1-ylquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1nc(-c2ccc3c(n2)C(=O)C(NC(C)=O)=C(N2CCCC2)C3=O)c2[nH]c3ccccc3c2c1C
InChIInChI=1S/C29H25N5O5/c1-14-20-16-8-4-5-9-18(16)31-24(20)23(33-21(14)29(38)39-3)19-11-10-17-22(32-19)28(37)25(30-15(2)35)26(27(17)36)34-12-6-7-13-34/h4-5,8-11,31H,6-7,12-13H2,1-3H3,(H,30,35)
InChIKeyNBONZOWLWFSABV-UHFFFAOYSA-N
XLogP3.70
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.55
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(7-acetamido-5,8-dioxo-6-pyrrolidin-1-ylquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 1-(7-acetamido-5,8-dioxo-6-pyrrolidin-1-ylquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate (CID 11409866) is methyl 1-(7-acetamido-5,8-dioxo-6-pyrrolidin-1-ylquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 1-(7-acetamido-5,8-dioxo-6-pyrrolidin-1-ylquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 1-(7-acetamido-5,8-dioxo-6-pyrrolidin-1-ylquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)c1nc(-c2ccc3c(n2)C(=O)C(NC(C)=O)=C(N2CCCC2)C3=O)c2[nH]c3ccccc3c2c1C.
What is the InChIKey of methyl 1-(7-acetamido-5,8-dioxo-6-pyrrolidin-1-ylquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is NBONZOWLWFSABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O5/c1-14-20-16-8-4-5-9-18(16)31-24(20)23(33-21(14)29(38)39-3)19-11-10-17-22(32-19)28(37)25(30-15(2)35)26(27(17)36)34-12-6-7-13-34/h4-5,8-11,31H,6-7,12-13H2,1-3H3,(H,30,35).
What are the key properties of methyl 1-(7-acetamido-5,8-dioxo-6-pyrrolidin-1-ylquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate?
methyl 1-(7-acetamido-5,8-dioxo-6-pyrrolidin-1-ylquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 523.55 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(7-acetamido-5,8-dioxo-6-pyrrolidin-1-ylquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 11409866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).